GENERAL INFO

Title: 000139960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 5 Cl 1 N 3 P 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1714.34102749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1917 -0.4812 -0.5758 0.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8853 -150.9429 -142.1726 -0.8741 0.2299 -2.1544

JOB |

Energies

Energy Value Units
SCF Done: -1714.34099748 Eh
Zero-point correction 0.020121 Eh
Thermal correction to Energy 0.037629 Eh
Thermal correction to Enthalpy 0.038573 Eh
Thermal correction to Gibbs Free Energy -0.033946 Eh
Sum of electronic and zero-point Energies -1714.320876 Eh
Sum of electronic and thermal Energies -1714.303369 Eh
Sum of electronic and thermal Enthalpies -1714.302424 Eh
Sum of electronic and thermal Free Energies -1714.374943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -0.2885 0.7184 0.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6769 -149.0040 -144.6742 0.1134 0.1172 4.6580

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